(E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one

C26H30ClNO2 — CID 58295812

About (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 58295812) has the molecular formula C26H30ClNO2 and a molecular weight of 423.98 g/mol. Its IUPAC name is (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one
• PubChem CID: 58295812
• Molecular Formula: C26H30ClNO2
• Molecular Weight: 423.98 g/mol
• Exact Mass: 423.20
• IUPAC Name: (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one
• SMILES: Cc1ccccc1/C=C/C(=O)N1CCC2(CC1)CC(C(C)(C)O)c1cccc(Cl)c12
• InChI: InChI=1S/C26H30ClNO2/c1-18-7-4-5-8-19(18)11-12-23(29)28-15-13-26(14-16-28)17-21(25(2,3)30)20-9-6-10-22(27)24(20)26/h4-12,21,30H,13-17H2,1-3H3/b12-11+
• InChIKey: URLVGZKDLMSVKK-VAWYXSNFSA-N
• XLogP: 5.48
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.98
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one (CID 58295812) is (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1/C=C/C(=O)N1CCC2(CC1)CC(C(C)(C)O)c1cccc(Cl)c12.

What is the InChIKey of (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one?

The InChIKey is URLVGZKDLMSVKK-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H30ClNO2/c1-18-7-4-5-8-19(18)11-12-23(29)28-15-13-26(14-16-28)17-21(25(2,3)30)20-9-6-10-22(27)24(20)26/h4-12,21,30H,13-17H2,1-3H3/b12-11+.

What are the key properties of (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one?

(E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 423.98 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-chloro-1-(2-hydroxypropan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 58295812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).